6-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene

C22H20FN3O — CID 1260362

IUPAC6-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene
SMILESCOc1ccc(-c2nn3cc(-c4ccc(F)cc4)c4c3n2CCCC4)cc1
InChIInChI=1S/C22H20FN3O/c1-27-18-11-7-16(8-12-18)21-24-26-14-20(15-5-9-17(23)10-6-15)19-4-2-3-13-25(21)22(19)26/h5-12,14H,2-4,13H2,1H3
InChIKeyWLFWFNRNNJANBV-UHFFFAOYSA-N
MW361.42 g/mol
LogP4.95
Rot. Bonds3

About 6-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene

6-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene (PubChem CID 1260362) has the molecular formula C22H20FN3O and a molecular weight of 361.42 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene
PubChem CID1260362
Molecular FormulaC22H20FN3O
Molecular Weight361.42 g/mol
Exact Mass361.16
IUPAC Name6-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene
SMILESCOc1ccc(-c2nn3cc(-c4ccc(F)cc4)c4c3n2CCCC4)cc1
InChIInChI=1S/C22H20FN3O/c1-27-18-11-7-16(8-12-18)21-24-26-14-20(15-5-9-17(23)10-6-15)19-4-2-3-13-25(21)22(19)26/h5-12,14H,2-4,13H2,1H3
InChIKeyWLFWFNRNNJANBV-UHFFFAOYSA-N
XLogP4.95
TPSA31.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene?
The IUPAC name of 6-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene (CID 1260362) is 6-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene.
What is the SMILES notation for 6-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene?
The canonical SMILES for 6-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene is COc1ccc(-c2nn3cc(-c4ccc(F)cc4)c4c3n2CCCC4)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene?
The InChIKey is WLFWFNRNNJANBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O/c1-27-18-11-7-16(8-12-18)21-24-26-14-20(15-5-9-17(23)10-6-15)19-4-2-3-13-25(21)22(19)26/h5-12,14H,2-4,13H2,1H3.
What are the key properties of 6-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene?
6-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene has a molecular weight of 361.42 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene is sourced from PubChem (CID 1260362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).